Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

H. Fukui; Y. Inoue; R. Kishi; Y. Shigeta; M. Nakano; B. Champagne

doi:10.1016/j.cplett.2011.12.033

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

H. Fukui, Y. Inoue, R. Kishi, Y. Shigeta, M. Nakano, B. Champagne

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Abstract

The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.

Original language	English
Pages (from-to)	60-64
Number of pages	5
Journal	Chemical Physics Letters
Volume	523
DOIs	https://doi.org/10.1016/j.cplett.2011.12.033
Publication status	Published - 27 Jan 2012

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title = "Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems",

abstract = "The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.",

author = "H. Fukui and Y. Inoue and R. Kishi and Y. Shigeta and M. Nakano and B. Champagne",

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doi = "10.1016/j.cplett.2011.12.033",

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journal = "Chemical Physics Letters",

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T1 - Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

AU - Fukui, H.

AU - Inoue, Y.

AU - Kishi, R.

AU - Shigeta, Y.

AU - Nakano, M.

AU - Champagne, B.

PY - 2012/1/27

Y1 - 2012/1/27

N2 - The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.

AB - The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.

UR - http://www.scopus.com/inward/record.url?scp=84855885202&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.12.033

DO - 10.1016/j.cplett.2011.12.033

M3 - Article

AN - SCOPUS:84855885202

SN - 0009-2614

VL - 523

SP - 60

EP - 64

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

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Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

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TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN

Functional Supramolecular Systems (PAI P6/27)

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High Performance Computing Technology Platform

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